propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate

C12H26N2O2 — CID 176847229

IUPACpropan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
SMILESCC(C)OC(=O)CCCNCCCN(C)C
InChIInChI=1S/C12H26N2O2/c1-11(2)16-12(15)7-5-8-13-9-6-10-14(3)4/h11,13H,5-10H2,1-4H3
InChIKeyKVQIHBPVGCKIBL-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.26
Rot. Bonds9

About propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate

propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate (PubChem CID 176847229) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
PubChem CID176847229
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Namepropan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
SMILESCC(C)OC(=O)CCCNCCCN(C)C
InChIInChI=1S/C12H26N2O2/c1-11(2)16-12(15)7-5-8-13-9-6-10-14(3)4/h11,13H,5-10H2,1-4H3
InChIKeyKVQIHBPVGCKIBL-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[3-[methyl(propan-2-yl)amino]propylamino]acetate
CID 106036436
methyl 4-[2-[methyl(propan-2-yl)amino]ethylamino]butanoate
CID 62640130
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
propan-2-yl 4-sulfanylbutanoate
CID 57187047
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
N,N'-bis[3-(dimethylamino)propyl]propane-1,3-diamine
CID 10999288
3-[3-(dimethylamino)propylamino]-N-methylpropanamide
CID 62325498
hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate
CID 176847486
methyl (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
3-[4-(dimethylamino)butylamino]propyl pentanoate
CID 174293227
(1Z)-5-[3-(dimethylamino)propylamino]-1-hydroxyiminopentan-2-one
CID 51713838

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate?
The IUPAC name of propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate (CID 176847229) is propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate.
What is the SMILES notation for propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate?
The canonical SMILES for propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate is CC(C)OC(=O)CCCNCCCN(C)C.
What is the InChIKey of propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate?
The InChIKey is KVQIHBPVGCKIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-11(2)16-12(15)7-5-8-13-9-6-10-14(3)4/h11,13H,5-10H2,1-4H3.
What are the key properties of propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate?
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate has a molecular weight of 230.35 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate is sourced from PubChem (CID 176847229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).